5G5A

Glutathione transferase U25 from Arabidopsis thaliana in complex with glutathione disulfide


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.50.2 M AMMONIUM ACETATE, 0.1 M BIS-TRIS PROPANE PH 5.5 AND 23 % (W/V) PEG 3350; 2 MM GSH
Crystal Properties
Matthews coefficientSolvent content
2.5251

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 87.83α = 90
b = 107.668β = 90
c = 108.755γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray120PIXELDECTRIS PILATUS 6M2016-04-18MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I02DiamondI02

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
11.9548.5499.80.0712.76.4756382
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.951.991000.5436.2

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 4TOP1.9548.5471875368899.740.205210.204580.21736RANDOM32.894
Temperature Factor Modeling
Anisotropic B[1][1]Anisotropic B[1][2]Anisotropic B[1][3]Anisotropic B[2][2]Anisotropic B[2][3]Anisotropic B[3][3]
-0.1616.35-16.2
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.948
r_dihedral_angle_3_deg13.71
r_dihedral_angle_4_deg10.928
r_dihedral_angle_1_deg5.55
r_scbond_it4.321
r_mcangle_it3.741
r_mcbond_it3.197
r_mcbond_other3.195
r_angle_refined_deg1.935
r_angle_other_deg1.814
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.948
r_dihedral_angle_3_deg13.71
r_dihedral_angle_4_deg10.928
r_dihedral_angle_1_deg5.55
r_scbond_it4.321
r_mcangle_it3.741
r_mcbond_it3.197
r_mcbond_other3.195
r_angle_refined_deg1.935
r_angle_other_deg1.814
r_chiral_restr0.122
r_bond_refined_d0.021
r_gen_planes_refined0.015
r_bond_other_d0.014
r_gen_planes_other0.01
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7045
Nucleic Acid Atoms
Solvent Atoms719
Heterogen Atoms160

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
SCALAdata scaling
MOLREPphasing